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MAYBRIDGE-ZINC00082802

 MMsINC code: MMs02129177
Type: Neutral
Formula: C16H18N2O2S2
SMILES:   s1c(C#N)c(NS(=O)(=O)c2ccc(cc2)C)cc1C(C)(C)C
InChI:   InChI=1/C16H18N2O2S2/c1-11-5-7-12(8-6-11)22(19,20)18-13-9-15(16(2,3)4)21-14(13)10-17/h5-9,18H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.464 g/mol  logS: -4.59694  SlogP: 4.0265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16751  Sterimol/B1: 2.23111  Sterimol/B2: 4.43813  Sterimol/B3: 5.0194
  Sterimol/B4: 8.01689  Sterimol/L: 13.09 
 
 Surface and Volume Properties
  Accessible surface: 549.129  Positive charged surface: 276.235  Negative charged surface: 272.894  Volume: 306.875
  Hydrophobic surface: 349.818  Hydrophilic surface: 199.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.